Binding information for 3gcs_ligand_1_0.mol2(FDBF00873)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gcs_ligand_1_0.mol2 | 3gcs | 0.902439 | -7.10 | c1c(ccc(c1)Cl)NC(=O)N | 11 |
Structure and binding mode of 3gcs_ligand_1_0.mol2(FDBF00873)
Important binding residues for 3gcs_ligand_1_0.mol2(FDBF00873)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gcs | LEU74 | -1.63 | 0.99 | -0.64 | -0.94 | -1.58 |
| 3gcs | LEU75 | -1.10 | -0.06 | -1.16 | 0.33 | -0.83 |
| 3gcs | ILE84 | -0.89 | -0.38 | -1.27 | 0.22 | -1.05 |
| 3gcs | ILE141 | -0.38 | -0.09 | -0.47 | 0.02 | -0.45 |
| 3gcs | ILE146 | -0.39 | -0.86 | -1.25 | 0.92 | -0.33 |
| 3gcs | HIS148 | -0.99 | 0.04 | -0.95 | 0.42 | -0.53 |
| 3gcs | ILE166 | -0.23 | -0.07 | -0.3 | -0.03 | -0.33 |
| 3gcs | LEU167 | -1.13 | -1.90 | -3.03 | 0.52 | -2.51 |
| 3gcs | ASP168 | -1.85 | -1.25 | -3.1 | 1.02 | -2.07 |
